ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(quinoxalin-6-yl)propanoate

• ChemBase ID: 225560
• Molecular Formular: C19H18N2O6
• Molecular Mass: 370.35602
• Monoisotopic Mass: 370.11648631
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc2nccnc2cc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H18N2O6/c1-2-26-17(24)9-13(19-18(25)16(23)8-12(10-22)27-19)11-3-4-14-15(7-11)21-6-5-20-14/h3-8,13,22,25H,2,9-10H2,1H3
• InChIKey: JBUSYDPHMOWTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(quinoxalin-6-yl)propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(quinoxalin-6-yl)propanoate

Database IDs

• PubChem SID: 164281470
• PubChem CID: 71753348

CALCULATED PROPERTIES

• Acid pKa: 9.006414
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.67554986
• LogD (pH = 7.4): 0.66513544
• Log P: 0.6757513
• Molar Refractivity: 97.3519 cm^3
• Polarizability: 37.89497 Å^3
• Polar Surface Area: 118.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds